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BioLiP

PDB CCD ID: VPU
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N3 O7
InChI: InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
InChIKey: NUNQIQQEEPOGDJ-JDOAOKHLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
ACDLabs 10.04O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2
CACTVS 3.341CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.341CCCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
Name:[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate;
N-Valeryl-PUGNAc
ChEMBL: CHEMBL256732
DrugBank: DB08704
ZINC: ZINC000035859848
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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